N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide

C31H35NO14 — CID 58018232

IUPACN-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)C[C@]3(O)O[C@@H]5COC(C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C31H35NO14/c1-12-41-10-21-28(45-12)27(35)29(36)31(38,46-21)8-22(33)32-25-15-7-18-17(43-11-44-18)6-14(15)23(24-16(25)9-42-30(24)37)13-4-19(39-2)26(34)20(5-13)40-3/h4-7,12,16,21,23-25,27-29,34-36,38H,8-11H2,1-3H3,(H,32,33)/t12?,16-,21+,23+,24-,25+,27-,28+,29+,31-/m0/s1
InChIKeyJSOVFQSBZVJQDV-IHTYYHEZSA-N
MW645.61 g/mol
LogP0.19
Rot. Bonds6

About N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide

N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide (PubChem CID 58018232) has the molecular formula C31H35NO14 and a molecular weight of 645.61 g/mol. Its IUPAC name is N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide.

Molecular Properties

Compound NameN-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide
PubChem CID58018232
Molecular FormulaC31H35NO14
Molecular Weight645.61 g/mol
Exact Mass645.21
IUPAC NameN-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)C[C@]3(O)O[C@@H]5COC(C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C31H35NO14/c1-12-41-10-21-28(45-12)27(35)29(36)31(38,46-21)8-22(33)32-25-15-7-18-17(43-11-44-18)6-14(15)23(24-16(25)9-42-30(24)37)13-4-19(39-2)26(34)20(5-13)40-3/h4-7,12,16,21,23-25,27-29,34-36,38H,8-11H2,1-3H3,(H,32,33)/t12?,16-,21+,23+,24-,25+,27-,28+,29+,31-/m0/s1
InChIKeyJSOVFQSBZVJQDV-IHTYYHEZSA-N
XLogP0.19
TPSA200.93 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.61
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide?
The IUPAC name of N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide (CID 58018232) is N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide.
What is the SMILES notation for N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide?
The canonical SMILES for N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)C[C@]3(O)O[C@@H]5COC(C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide?
The InChIKey is JSOVFQSBZVJQDV-IHTYYHEZSA-N. The full InChI is InChI=1S/C31H35NO14/c1-12-41-10-21-28(45-12)27(35)29(36)31(38,46-21)8-22(33)32-25-15-7-18-17(43-11-44-18)6-14(15)23(24-16(25)9-42-30(24)37)13-4-19(39-2)26(34)20(5-13)40-3/h4-7,12,16,21,23-25,27-29,34-36,38H,8-11H2,1-3H3,(H,32,33)/t12?,16-,21+,23+,24-,25+,27-,28+,29+,31-/m0/s1.
What are the key properties of N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide?
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide has a molecular weight of 645.61 g/mol, XLogP of 0.19, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide is sourced from PubChem (CID 58018232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).